Conformational properties of poly (vinyl Fluoride) based upon ab initio electronic structure calculations

Zhi Jie Zhang; Zhong Yuan Lu; Ze Sheng Li; Chia Chung Sun

doi:10.1016/j.cplett.2005.03.046

Conformational properties of poly (vinyl Fluoride) based upon ab initio electronic structure calculations

Zhi Jie Zhang
, Zhong Yuan Lu^*
, Ze Sheng Li
, Chia Chung Sun

^*Corresponding author for this work

Jilin University

Research output: Contribution to journal › Article › peer-review

2 Citations (Scopus)

Abstract

The geometries and conformational energies of model segments of poly (vinyl fluoride) (PVF) are obtained from quantum chemistry calculations and used to determine the statistical weight parameters in a rotational isomeric state (RIS) model. The interaction energies show that the electrostatic interaction is important in the molecules containing high electronegative atoms. The calculated characteristic ratio is in agreement with available theoretical values by means of molecular mechanics (MM).

Original language	English
Pages (from-to)	504-508
Number of pages	5
Journal	Chemical Physics Letters
Volume	406
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2005.03.046
Publication status	Published - 2 May 2005
Externally published	Yes

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10.1016/j.cplett.2005.03.046

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title = "Conformational properties of poly (vinyl Fluoride) based upon ab initio electronic structure calculations",

abstract = "The geometries and conformational energies of model segments of poly (vinyl fluoride) (PVF) are obtained from quantum chemistry calculations and used to determine the statistical weight parameters in a rotational isomeric state (RIS) model. The interaction energies show that the electrostatic interaction is important in the molecules containing high electronegative atoms. The calculated characteristic ratio is in agreement with available theoretical values by means of molecular mechanics (MM).",

author = "Zhang, \{Zhi Jie\} and Lu, \{Zhong Yuan\} and Li, \{Ze Sheng\} and Sun, \{Chia Chung\}",

year = "2005",

month = may,

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doi = "10.1016/j.cplett.2005.03.046",

language = "English",

volume = "406",

pages = "504--508",

journal = "Chemical Physics Letters",

issn = "0009-2614",

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T1 - Conformational properties of poly (vinyl Fluoride) based upon ab initio electronic structure calculations

AU - Zhang, Zhi Jie

AU - Lu, Zhong Yuan

AU - Li, Ze Sheng

AU - Sun, Chia Chung

PY - 2005/5/2

Y1 - 2005/5/2

N2 - The geometries and conformational energies of model segments of poly (vinyl fluoride) (PVF) are obtained from quantum chemistry calculations and used to determine the statistical weight parameters in a rotational isomeric state (RIS) model. The interaction energies show that the electrostatic interaction is important in the molecules containing high electronegative atoms. The calculated characteristic ratio is in agreement with available theoretical values by means of molecular mechanics (MM).

AB - The geometries and conformational energies of model segments of poly (vinyl fluoride) (PVF) are obtained from quantum chemistry calculations and used to determine the statistical weight parameters in a rotational isomeric state (RIS) model. The interaction energies show that the electrostatic interaction is important in the molecules containing high electronegative atoms. The calculated characteristic ratio is in agreement with available theoretical values by means of molecular mechanics (MM).

UR - https://www.scopus.com/pages/publications/16644373115

U2 - 10.1016/j.cplett.2005.03.046

DO - 10.1016/j.cplett.2005.03.046

M3 - Article

AN - SCOPUS:16644373115

SN - 0009-2614

VL - 406

SP - 504

EP - 508

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

Conformational properties of poly (vinyl Fluoride) based upon ab initio electronic structure calculations

Abstract

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